INTRODUCTION:

Coalescence of traditional medicine and in-silico technology is derigging us for future ready traditional medicine. Combinatorial techniques are not much explored in the investigation of variety of bioactive phytochemicals of herbs belonging to Ayurveda. Drug repurposing, Reverse pharmacology, Polypharmacology in Ayurveda are areas need in silico explorations owing to rich repertoire of herbs, minerals, herbominerals and various formulation.

In silico is a quick method to screen a large number of phytoconstituents of Ayurvedic plant to understand the initial mode of action that could be further proved by pre-clinical studies. In silico study not only gives the idea of ligand-receptor interaction but it provides information about nature of ligand (hydrophobic, hydrophilic, amphipathic), target/receptor proteins (drug target), drug-target interaction (antagonist or agonist), target-ligand interface, binding sight of receptor and mechanism, mode of biding, properties of binding, specificity of ligands (mono or multi), other various bonding’s and interactions i.e. drug-drug interactions, drug- metabolic interactions, multi-mode ligand-receptor interactions.

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PURPOSE:

The purpose of Ayurinformatics Laboratory is to conduct computational research work at All India Institute of Ayurveda. It will disseminate fundamental knowledge about computational research instrument uses and handling among post graduate, doctoral scholars and faculties. Ayurinformatics Laboratory has created research work facilities within institution thereby potentially reducing dependency over other institutions for dedicated research work.  It fosters collaboration between Ayurvedic practitioners, data scientists, and biomedical researchers. In a long run, it helps in developing a “state of the art” and “higher skill centre” or “Advance Research centre for Ayu-informatics” for Ayurveda specific computational research at AIIA, New Delhi.

VISION:

Ayurinformatics envisions a transformative integration of traditional Ayurvedic wisdom with modern information technology to enhance healthcare outcomes, promote holistic well-being, and foster personalized medicine. By leveraging data analytics, machine learning, and bioinformatics, Ayurinformatics aims to bridging the gap between classical knowledge and contemporary medical science. Its vision is to create a robust, evidence-based framework that supports disease prediction, precise diagnosis, and individualized treatment strategies rooted in Ayurvedic philosophy.

In the context of AYUSH, Ayurinformatics plays a pivotal role in modernizing traditional systems of medicine. It supports policy-making, enhances clinical research, improves educational tools, and fosters integrative health practices. By building interoperable databases, Ayurinformatics strengthens the credibility, accessibility, and global reach of AYUSH systems. This integration is vital for positioning AYUSH as a scientifically validated and globally relevant component of modern healthcare.

FACULTY AVAILABLE:

Sl. No.	NAME	DESIGNATION	CONTACT US
1.	Dr. Rajagopala.S	Additional Professor, Head of Kaumarbhritya Department	srajgopala@gmail.com
2.	Dr. Mahapatra Arun Kumar	Associate Professor, CDAC Trained, Department of Kaumarbhrtya	ayuarun@gmail. com
3.	Dr. Prashant Kumar Gupta	Assistant Professor, INSA Fellow for In-silico Studies, Department of Kaumarbhritya	prashantgupta27@gmail.com
4.	Aruna M	Research Associate (Non-Medical), Department of Kaumarbhritya	arunaaiia83@gmail.com

SUPERVISORY COMMITTEE:

SL.NO	MEMBERS	POSITION
1.	Dean Research, All India Institute of Ayurveda  (Ex officio – Dr.Rajagopala.S)	Chair
2.	Head, Department of Kaumarbhritya All India Institute of Ayurveda (Ex officio – Dr.Rajagopala.S)	Co- Chair
3.	Prof. Anantaraman Sharma  HoD,Professor Panchkarma Department	Member
4.	Dr. Galib R Additional Professor, HoD  Rasashastra Department	Member
5.	Representative from Dept. of Roganidana (Dr. Vivek Agrawal, HoD, Dept of Rognidan Evam Vikriti Vigyan)	Member
6.	Representative from Dept. of Rasashastra & Bhaisajya Kalpana  (Dr Pramod Yadav Associate Professor)	Member
7.	Representative from Dept. of Dravyaguna (Dr Neelayathatchi, Assistant Professor)	Member
8.	Representative from Dept. of Sharira Kriya  (Dr Shekhar Uike, Assistant Professor)	Member
9.	Dr. Mahapatra Arun Kumar, (Associate Professor, Department of Kaumarabhritya)	Member
10.	Dr. Prashant Kumar Gupta, (Assistant Professor, Department of Kaumarabhritya)	Member Secretary

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FACILITIES AVAILABLE:

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Sl.No	Facility Available	Details
1.	Hardware	4 Units having RAM of 64GB, Interactive Board Penal, GPU unit 512GB & GPU unit 64 GB
2.	Software	Glide, Impact, Macromodel, Sitemap, Autodock, PyMoL, Confgen, Jaguar, Prime, Desmond, CBdock, Epik, LigPrep, QikProp, Cytoscape & Schrodinger
3.	Databases Access	OPLS Access, Maestro Access & KNIME Access
4.	Techniques Performed	Network Pharmacology, Molecular Docking, Molecular Dynamics, Molecular Mechanics- Generalized, Born Surface Area, Gene oncology & KEGG Pathway, Anti-correlation fluctuation, Free Energy Landscape & Protein Vectoring

INSTITUSTIONAL COMPLETED PROJECTS:

S. No	Name	Designation / Address	Topic	AIIA Faculty Involved	Work Requested	Status of Work
1.	Dr.Heena Saini	Scientist – C, All India Institute of Ayurveda	Krishnadi Churna and Breast Cancer	Dr. Mahapatra Arun Kumar Dr. Prashant Kumar Gupta  Dr. Heena Saini	Network Pharmacology Molecular Docking Molecular Dynamics	Completed (2023)
2.	Dr.Heena Saini	Scientist – C, All India Institute of Ayurveda	Krishnadi Churna and Alzheimer’s Disease	Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta  Dr. Heena Saini	Network Pharmacology Molecular Docking Molecular Dynamics	Completed
3.	Dr. Mythri & Dr. Anjana	Ph. D Scholar, All India Institute of Ayurveda	GTK in skin and Connective Tissue Cancer.	Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta	Molecular Docking Molecular Dynamic Network Pharmacology	Completed (2024)
4.	Dr. Anjana	Ph. D Scholar, All India Institute of Ayurveda	Unveiling the potential of Shankhpushpi in Alzheimer’s disease: exploring four varieties and phytochemical analysis with a focus on Basel inhibitory action.	Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta	Molecular Docking Molecular Dynamic Network Pharmacology	Completed (2023)
5.	Dr. Pooja	Ph. D Scholar, All India Institute of Ayurveda	Network Pharmacology and Molecular Docking of Auipathi Choornam to study its role in Breast CA	Dr. Arun Kumar Mahapatra  Dr. Prashant Kumar Gupta	Molecular Docking Molecular Dynamic Network Pharmacology	Completed (2024)
6.	Dr. Prem kumar Goud	Ph. D Scholar, All India Institute of Ayurveda	Effect of triphaladi ghana vati alone and along with pathyadi varti in the management of timira – immature senile cataract-an open label two arm andomized controlled trial	Dr.Rajagopala.S Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta Dr.K.C.Tamaria	Molecular Docking Molecular Dynamic Network Pharmacology	Completed (2025)

Last updated on – 27-06-25

COLLABORATED PROJECTS:

S. No	Name	Designation / Address	Topic	AIIA Faculty Involved	Work Requested	Status of Work
1	Dr. Neha Garg	Faculty, Department of Medicinal Chemistry, B.H.U, Varanasi, UP, India	Natural Bioactive phytochemicals for the management of PCOS- A network Pharmacology and Computional Modeling Approach	Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta	Molecular Docking Molecular Dynamic	Completed
2.	Dr. Neha Garg	Faculty, Department of Medicinal Chemistry, B.H.U, Varanasi, UP, India	A-R. Ligand receptor complex	Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta	Molecular Dynamic	Completed
3.	Dr. Rajan M.	Faculty, Department of Natural ProductsSchool of Chemistry, Madurai Kamaraj University, Tamil Nadu, India	In-Silico molecular screening of natural compounds as a potential therapeutic inhibitor for Methicillin-resistant Staphylococcus aureus inhibition	Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta	Molecular Dynamic	Completed and (Published) (2023)
4.	Dr. Awanish Kumar	Head of Department of Biotechnology National institute Raipur, Chhattisgarh, India	Ligand Based Search for Candida albicans, CST20	Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta	Molecular Dynamic	Completed
5.	Dr. Awanish Kumar	Head of Department of Biotechnology National institute Raipur, Chhattisgarh, India	Large Scale molecules re purposing for structure-based discovery of prospective therapeutics against candida albicans druggable Target DFR1	Dr. Rajagopala Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta	Molecular Dynamic	Completed
6.	Dr. Seema	M.D Scholar, Raipur Chaistgarh, India	Evaluation of clinical efficacy of Balchaturbhadra churna in dantodbhedjanya vidbheda And In- silico study of Balchaturbhadra churna	Dr. Arun Kumar Mahapatra Dr. Prashant Kumar Gupta	Molecular Docking Molecular Dynamic Network Pharmacology	Completed (2023)

Last update on-:27-06-2025

ONGOING PROJECTS:

S. No	Name	Designation / Address	Topic	AIIA Faculty Involved	Work Requested	Status of Work
1	Dr. Shivani	M.D Scholar, (RASASHASTRA & BHAISHAJYA KALPANA DEPT.) AIIA, NEW DELHI.	Computational Analysis of Vedanasthapaka Mahakashaya Ghana for its evaluation of COX2 enzyme inhibition.	Dr. Galib R. Dr. Pramod Yadav Dr. Prashant Kumar Gupta	Network Pharmacology Molecular Docking Molecular Dynamic	Under Process (2024)
2	Dr. Prashant Kumar Gupta	Assistant Professor, (KAUMARABHRITYA DEPT.) AIIA, NEW DELHI.	Bala taila Network Pharmacology for growth and development.	Dr. Prashant Kumar Gupta	Molecular Docking Molecular Dynamic	Completed (2024)
3	Dr. Manju Singh	Ph.D scholar, (DRAVYAGUNA DEPT.) AIIA, NEW DELHI.	Development and standardization of injectable hydrogel of Shati (Hedychiumspicatum Ham ex Smith) and evaluation of its analgesic and anti-inflammatory activity in experimental rat model of Osteoarthritis (OA).	Dr. Shivani Ghildiyal Dr Meena S Deogade Prof. Sachin Kumar	Molecular Docking	Under Manuscript (2024).
4	Dr. Jitendra Jayant Tapaswi	Ph.D scholar, (DRAVYAGUNA DEPT.) AIIA, NEW DELHI	Pharmacognostical, phytochemical analysis of mangrove Bruguiera gymnorhiza L. (an extra-pharmacopoeial plant) and evaluation of its folklore anti-hypertensive claim through In-Silico and In-Vivo model	Dr Meena S Deogade Prof. (Dr) Tanuja Manoj Nesari, Dr. Shivani Ghildiyal	Network Pharmacology  Molecular Docking Molecular Dynamic	Under Process (2024)
5	Dr. Tanzeem Shaikh	M.D Scholar, (PANCHKARMA DEPT.) AIIA, NEW DELHI	An Integrated Clinical & Computional Study: Investigate the Effect of Virechana Coupled with Shaman Aushad in Hypothyroidism & Exploring Hamsapathyadi Kashayam’s Potential on THRα & THRβ Pathways.	Dr.Anandaraman P. V Dr. PrashantKumar Gupta	Molecular Docking Molecular Dynamic	Under Process (2025)
6	Dr. Nidhi Talwan	Ph.D Scholar (PRASUTI TANTRA & STRI ROGA) AIIA, NEW DELHI	Study the Comparative efficacy of Shwadanshtradi yoga and Isoxsuprine in Garbhini Udarshoola: A randomized controlled clinical trial.	Prof. (Dr.) Sujata Kadam Dr. Meenakshi Pandey Dr. Ruchi Arora	Molecular Docking and Molecular Dynamic Stimulation	Under Manuscript (2025)
7	Dr. Rohit Singh	Ph.D Scholar RASASHASTRA & BHAISHAJYA KALPANA) AIIA, NEW DELHI	Development of Shilajatu Darvi Yoga and evaluation of adjunct effect of Darvi to Shilajatu in the management of Madhumela (Type 2 Diabetes mellitus): A randomized Control Clinical trial.	Dr. Promod Yadav.	Network Pharmacology  Molecular Docking Molecular Dynamic	Under Manuscript (2025)
8	Dr. Anju Aravind.  T	Ph.D Scholar  (SHARIR KRIYA DEPT.) AIIA, NEW DELHI	Study to devlop a validated tool for theassessment of AMA, and to assess the effect of Amapachana medicines -Musta ( Cyperus rotundus Linn) as  add on to conventional treatments in patients of primary myelofibrosis and the expression of inflammatory markers at molecular level – an open label randomized controlled clinical trial.	Dr. Meera K. Bhojani Dr. Richa Tripathi	Network Pharmacology  Molecular Docking Molecular Dynamic	Under Process (2025)
9	Dr. Aarti R. Domatwar	M.D Scholar, (SREE ROGA PRASUTI TANTRA) AIIA, NEW DELHI	A clinical Study to assess, The Comparative effects of Daruyadi lauha and Dhatri lauha in Garbhini Pandu. An Open labeled randomize clinical trial	Prof.Dr.Kamini Dhiman Dr.Tejaswini B. Dr. Sandeep Tiwari	Network Pharmacology Molecular Docking Molecular Dynamic	Under Process (2025)
10	Dr. Prerna	M.D Scholar, (KAUMARABHRITYA DEPT.) AIIA, NEW DELHI.	Add on anti-enuretic efficacy of Amrabeeja tablet with non- pharmacological intervention in children of 5-10 years of age- A randomized placedo controlled clinical trial.	Dr.Prashant Kumar Gupta Dr.Rajagopal.S Dr.Heena Saini	Network Pharmacology Molecular Docking Molecular Dynamic	Under Process (2024)
11	Dr. Priyanka Yadav	M.D Scholar Shalakya Tantra AIIA, NEW DELHI.	Evaluation of efficacy of Patola- Katurohinyadi ghana vati alongwith Panchavalkaladi mouth wash in the management of Tundikeri- tonsilitis	Dr.Manjusha Rajgopala Dr.RajagopalS Dr. Pankaj Kundal	Network Pharmacology Molecular Docking Molecular Dynamic	Under Manuscript (2025)
12	Dr. Nilakshi	M.DScholar, RSBK, AIIA, NEW DELHI	Thyroid Function Stimulating Efficacy of Hingvashtaka Churna in Propyl Thio uracil induced Hypothyroidism in Experimental mode	Director,AIIA Dr. Galib Dr. Pramod Yadav	Network Pharmacology Molecular Docking Molecular Dynamic	Under Process (2025)
13	Dr. Sanika	M.DScholar, SRPT, AIIA, NEW DELHI	Decoding the anti-Hypertensive Potential of Tribulus terrestris in Pregnancy:an in-silicoPerspective	Prof. (Dr.) Sujata Kadam Dr. Swati Gaikwad	Network Pharmacology Molecular Docking Molecular Dynamic	Under Process (2025)
14	Dr.Priyanka Thakur	M.D Scholar, RNVV, AIIA, NEW DELHI	To Explore the Molecular interactions of bioactive phytoconstituents in Cinnamomum verum and Triphaladi churna with key targets related to obesity and dyslipidemia.	Dr. Sandeep S Tiwari Prof Anand B More Dr. Shalini Rai	Network Pharmacology Molecular Docking Molecular Dynamic	Under Process (2025)
15	Dr.Anagha.M.S	( Ph.D Scholar, RNVV) ,AIIA , NEW DELHI	An analytical Study to develop & Validate a tool for Assessing the Severity of Shvita& Evaluate its Concordance through intervention.	Prof. (Dr). Anand More Dr. Shalini Rai Dr. Richa Tripathi	Network Pharmacology Molecular Docking Molecular Dynamic	Under Process (2025)
16	Dr. RibinV.P	Ph. D, RNVV Scholar), AIIA, NEW DELHI	To explore the molecular interactions of bioactive phytoconstituents in Rasonadi Kashayam with key targets related to metabolic syndrome.	Dr. Anand More Dr. Shalini Rai	Network Pharmacology Molecular Docking Molecular Dynamic	Under Process (2025)

PUBLICATIONS:

Sl.no.	Publications
1.	Pathak S, Singh VK, Gupta PK, Mahapatra AK, Giri R, Sahu R, Sharma R, Garg N. Exploring the role of pomalidomide in androgen-dependent prostate cancer: a computational analysis. Molecular Diversity. 2024 Dec 21:1-5.
2.	Saini H, Gupta PK, Mahapatra AK, Rajagopala S, Tripathi R, Nesari T. Deciphering the multi-scale mechanism of herbal phytoconstituents in targeting breast cancer: a computational pharmacological perspective. Scientific Reports. 2024 Oct 11;14(1):23795.
3.	Goel S, Karthik KP, Kumar MA, Shrikrishna R, Gupta PK. Redefining Ayurveda through the lens of bioinformatics–A conference report. International Journal of Ayurveda Research. 2024 Oct 1;5(4):324-9.
4.	Gupta PK, Nesari TM. Ayurinformatics Laboratory-A synergy platform for Ayurveda and technology. Journal of Ayurveda and Integrative Medicine. 2024 Sep 1;15(5):101019.
5.	Sathyan AC, Yadav P, Gupta P, Mahapathra AK, Galib R. In silico approaches to polyherbal synergy: protocol for a scoping review. JMIR Research Protocols. 2024 Jun 10;13(1):e56646.
6.	Rajan M, Prabhakaran S, Prusty JS, Chauhan N, Gupta P, Kumar A. Phytochemicals of Cocculus hirsutus deciphered SARS-CoV-2 inhibition by targeting main proteases in molecular docking, simulation, and pharmacological analyses. Journal of Biomolecular Structure and Dynamics. 2023 Oct 13;41(15):7406-20.
7.	Sahu R, Gupta PK, Mishra A, Kumar A. Ayurveda and in silico approach: a challenging proficient confluence for better development of effective traditional medicine spotlighting network pharmacology. Chinese journal of integrative medicine. 2023 May;29(5):470-80.
8.	Nandhini P, Gupta PK, Mahapatra AK, Das AP, Agarwal SM, Mickymaray S, Alothaim AS, Rajan M. In-Silico molecular screening of natural compounds as a potential therapeutic inhibitor for Methicillin-resistant Staphylococcus aureus inhibition. Chemico-Biological Interactions. 2023 Apr 1; 374:110383.
9.	Gupta P, Jachak SM, Dey A, Sahu R, CS A. SAPPHIRE: Gupta and Jachak Guideline for a Pre-Step Analysis of Medicinal Plants for In Silico Research (SAPPHIRE: Systematic Assessment and Pre-step protocol for herbal in silico research and evaluation). Phytomedicine Plus. 2025 May 21:100820.
10.	Pathak VK, Mahapatra AK, Rajagopala S, Gupta PK, Nesari TM. HR-LCMS and Network Pharmacology-based immunity enhancing and pulmonary protection activity of a polyherbal Ayurveda formulation.

Updated on- 27-06-25

EVENTS:

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(First Batch Training Program)

Events	Details	Date	Additional information
National Workshops
Ist Batch Training Program	Six-day training for Basic Learning in Computational Drug Design	6-11 February 2023	Participants:28
IInd Batch Training Program	Six-day training for Basic Learning in Computational Drug Design	9-14 October 2023	Participants:38
IIIrd Batch Training Program	Six-day training for Basic Learning in Computational Drug Design	2-7 September 2024	Participants:37
Symposium
Symposium	Ayurinformatics Symposium jointly organized by NIPER, AIIA, and SDACH	15–16 March 2024	Hosted by NIPER, S.A.S Nagar Shri Dhanwantry Ayurvedic College and Hospital (SDACH), Chandigarh.(Participants:30)
Preconference Workshop
Preconference Workshop	Workshop on Computational Drug Design in Ayurveda	16 October 2024	Organized at AIIA, New Delhi
Memorandum of Understanding (MoU)
Memorandum of Understanding (MoU)	Collaboration in research, development, and academics in Ayurveda between Centre For Medicinal Plants Research and AIIA	Effective from 2024	CMP Research: Vaidyaratnam P.S. Varier’s Arya Vaidya Sala

INTERNSHIPS:

The Ayurinformatics Lab at All India Institute of Ayurveda (AIIA), New Delhi, offers opportunities for outside internships to Scholars/Researchers/academicians etc., who are keen to explore the interdisciplinary field of Ayurinformatics. User charges are applicable for outside internships, research work, or project.

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Contact us:

For online application link – External Investigator Form

Address:

Room No: – 412C, Fourth Floor, Admin Block, All India Institute of Ayurveda, New Delhi. Email: -ayurinformaticslab@gmail.com